The formation of a polymer interphase near a solid boundary during the curing of a reactive system, simulated by reactive molecular dynamics

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In the second funding period of SPP 1369 both new steps in the development of our reactive Molecular Dynamics (RMD) code and production simulations of polymer interfaces and interphases near a solid surface are planned. In the first 28 months of funding we have developed an RMD method in coarse-grained (CG) resolution to model living polymerization. In our first article (Farah10a) we have studied the polymerization of styrene monomers to polystyrene. With the actual version of the RMD code, three-dimensional (3D) curing processes also can be simulated. The most important development task in the second funding period will be the implementation of surfaces with tuneable interactions for the different polymer components into our RMD program. In order to perform efficient RMD simulations as a function of temperature (T) we have improved an approach of the group to derive T dependent CG potentials. In addition to the additional steps of method development in the second funding period, we will perform production simulations of curing processes and the formation of three-dimensional polymer networks near a solid surface. The choice of systems will be guided by the experimental progress within SPP 1369.